1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid

C24H29N9O5 — CID 162740608

IUPAC1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid
SMILESCOc1c(OCCCN2CCNCC2C(=O)O)ccc2c3n(/c(=N/C(=O)c4cnc(N)nc4)nc12)CCN3
InChIInChI=1S/C24H29N9O5/c1-37-19-17(38-10-2-7-32-8-5-26-13-16(32)22(35)36)4-3-15-18(19)30-24(33-9-6-27-20(15)33)31-21(34)14-11-28-23(25)29-12-14/h3-4,11-12,16,26-27H,2,5-10,13H2,1H3,(H,35,36)(H2,25,28,29)/b31-24+
InChIKeyVRJJHEKBRFRTGV-QFMPWRQOSA-N
MW523.55 g/mol
LogP-0.29
Rot. Bonds8

About 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid

1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid (PubChem CID 162740608) has the molecular formula C24H29N9O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid
PubChem CID162740608
Molecular FormulaC24H29N9O5
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC Name1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid
SMILESCOc1c(OCCCN2CCNCC2C(=O)O)ccc2c3n(/c(=N/C(=O)c4cnc(N)nc4)nc12)CCN3
InChIInChI=1S/C24H29N9O5/c1-37-19-17(38-10-2-7-32-8-5-26-13-16(32)22(35)36)4-3-15-18(19)30-24(33-9-6-27-20(15)33)31-21(34)14-11-28-23(25)29-12-14/h3-4,11-12,16,26-27H,2,5-10,13H2,1H3,(H,35,36)(H2,25,28,29)/b31-24+
InChIKeyVRJJHEKBRFRTGV-QFMPWRQOSA-N
XLogP-0.29
TPSA182.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid (CID 162740608) is 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid is COc1c(OCCCN2CCNCC2C(=O)O)ccc2c3n(/c(=N/C(=O)c4cnc(N)nc4)nc12)CCN3.
What is the InChIKey of 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid?
The InChIKey is VRJJHEKBRFRTGV-QFMPWRQOSA-N. The full InChI is InChI=1S/C24H29N9O5/c1-37-19-17(38-10-2-7-32-8-5-26-13-16(32)22(35)36)4-3-15-18(19)30-24(33-9-6-27-20(15)33)31-21(34)14-11-28-23(25)29-12-14/h3-4,11-12,16,26-27H,2,5-10,13H2,1H3,(H,35,36)(H2,25,28,29)/b31-24+.
What are the key properties of 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid?
1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid has a molecular weight of 523.55 g/mol, XLogP of -0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 162740608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).